ArticleThe journal of physical chemistry letters2025
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.
Article in The journal of physical chemistry letters, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in a single calculation by modifying the electron interaction operator with an effective short-range electron-electron interaction. Our approach is based on a local mapping between the Coulomb operator projected onto a finite basis and a long-range interaction represented by the error function with a local range-separated parameter, originally introduced by Giner et al. [
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